Boundary conditions for augmented plane wave methods

The augmented plane wave method uses the Rayleigh-Ritz principle for basis functions that are continuous but with discontinuous derivatives and the kinetic energy is written as a pair of gradients rather than as a Laplacian. It is shown here that this procedure is fully justified from the mathematical point of view. The domain of the self-adjoint Hamiltonian, which does not contain functions with discontinuous derivatives, is extended to its form domain, which contains them, and this modifies the form of the kinetic energy. Moreover, it is argued that discontinuous basis functions should be avoided.Comment: 5 pages, no figur

A many-body approach to crystal field theory

A self-consistent many-body approach is proposed to build a first-principles crystal field theory, where crystal field parameters are calculated ab initio. Many-body theory is used to write the energy of the interacting system as a function of the density matrix of the noninteracting system. A variation of the energy with respect to the density matrix gives an effective Hamiltonian that is diagonalized to determine the density matrix providing the lowest energy. The equations are written in terms of the Hopf algebra of functional derivatives with respect to external fermionic sources. This approach contains the many-body theory of Green functions as a special case, and the usual crystal field theory as a first approximation. Therefore, it is expected to provide good results for strongly-interacting electron systems.Comment: Equation (8) and references are correcte

Renormalization of QED with planar binary trees

The renormalized photon and electron propagators are expanded over planar binary trees. Explicit recurrence solutions are given for the terms of these expansions. In the case of massless Quantum Electrodynamics (QED), the relation between renormalized and bare expansions is given in terms of a Hopf algebra structure. For massive quenched QED, the relation between renormalized and bare expansions is given explicitly.Comment: Uses feynmf package. 20 page